Materials Data on BaV4O7 by Materials Project

Abstract

BaV4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.97 Å) and six longer (3.30 Å) Ba–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is three shorter (1.88 Å) and one longer (2.03 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two V3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four V3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent V3+ atoms.